zinc S-[[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]ethynyl]phenyl]methyl] ethanethioate

Systemtic Name: zinc S-[[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]ethynyl]phenyl]methyl] ethanethioate Openeye Name: zinc S-[[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]ethynyl]phenyl]methyl] ethanethioate CAS Name: zinc ethanethioic acid S-[[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-5-porphyrin-23,24-diidyl]phenyl]ethynyl]phenyl]methyl] ester IUPAC Name: zinc S-[[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-23,24-diid-5-yl]phenyl]ethynyl]phenyl]methyl] ethanethioate Traditional Name: zinc ethanethioic acid S-[4-[2-[4-(10,15,20-trimesitylporphine-23,24-diid-5-yl)phenyl]ethynyl]benzyl] ester Formula: C64H54N4OSZn MolecularWeight: 992.61376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C#CC8=CC=C(C=C8)CSC(=O)C)C9=C(C=C(C=C9C)C)C)C1=C(C=C(C=C1C)C)C)[N-]3)C.[Zn+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C#CC8=CC=C(C=C8)CSC(=O)C)C9=C(C=C(C=C9C)C)C)C1=C(C=C(C=C1C)C)C)[N-]3)C.[Zn+2]

InChI

InChI=1S/C64H54N4OS.Zn/c1-36-29-39(4)58(40(5)30-36)62-52-23-21-50(65-52)61(49-19-17-47(18-20-49)12-11-46-13-15-48(16-14-46)35-70-45(10)69)51-22-24-53(66-51)63(59-41(6)31-37(2)32-42(59)7)55-26-28-57(68-55)64(56-27-25-54(62)67-56)60-43(8)33-38(3)34-44(60)9;/h13-34H,35H2,1-10H3;/q-2;+2